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tools:tamkin [2016/08/10 11:37]
oschuett
tools:tamkin [2016/08/10 11:46] (current)
oschuett
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 TAMkin is a post-processing toolkit for normal mode analysis, thermochemistry and reaction kinetics. It uses a Hessian computation from a standard computational chemistry program as its input. CHARMM, CP2K, CPMD, GAMESS, GAUSSIAN, QCHEM and VASP are supported. Multiple methods are implemented to perform a normal mode analysis (NMA). The frequencies from the NMA can be used to construct a molecular partition function to derive thermodynamic and kinetic parameters. TAMkin is a post-processing toolkit for normal mode analysis, thermochemistry and reaction kinetics. It uses a Hessian computation from a standard computational chemistry program as its input. CHARMM, CP2K, CPMD, GAMESS, GAUSSIAN, QCHEM and VASP are supported. Multiple methods are implemented to perform a normal mode analysis (NMA). The frequencies from the NMA can be used to construct a molecular partition function to derive thermodynamic and kinetic parameters.
  
-For more information about TAMkin check [[doi>​10.1021/​ci100099g]] or visit [[http://​molmod.github.io/​tamkin/​]].+{{ :tools:​tamkin_workflow.png?400 |}}
  
  
 +For more information about TAMkin check [[doi>​10.1021/​ci100099g]] or visit [[http://​molmod.github.io/​tamkin/​]].
tools/tamkin.txt ยท Last modified: 2016/08/10 11:46 by oschuett